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Molecular Simulation Studies on Thermophysical Properties [electronic resource] : With Application to Working Fluids / by Gabriele Raabe.

By: Raabe, Gabriele [author.].
Contributor(s): SpringerLink (Online service).
Material type: materialTypeLabelBookSeries: Molecular Modeling and Simulation, Applications and Perspectives: Publisher: Singapore : Springer Nature Singapore : Imprint: Springer, 2017Edition: 1st ed. 2017.Description: XXV, 306 p. 89 illus. online resource.Content type: text Media type: computer Carrier type: online resourceISBN: 9789811035456.Subject(s): Thermodynamics | Heat engineering | Heat transfer | Mass transfer | Fluid mechanics | Atomic structure   | Molecular structure  | Engineering Thermodynamics, Heat and Mass Transfer | Engineering Fluid Dynamics | Atomic and Molecular Structure and PropertiesAdditional physical formats: Printed edition:: No title; Printed edition:: No title; Printed edition:: No titleDDC classification: 621.4021 Online resources: Click here to access online
Contents:
Introduction -- Introduction to Statistical Mechanics -- Monte Carlo Simulations -- Molecular Dynamics Simulations -- Running Molecular Simulations -- Molecular Models (Force Fields) -- Thermophysical and Structural Properties from Molecular Simulation -- Applications of Molecular Simulations to Studies on Working Fluids -- Conclusion and Outlook -- A Force Field Parameters.
In: Springer Nature eBookSummary: This book discusses the fundamentals of molecular simulation, starting with the basics of statistical mechanics and providing introductions to Monte Carlo and molecular dynamics simulation techniques. It also offers an overview of force-field models for molecular simulations and their parameterization, with a discussion of specific aspects. The book then summarizes the available know-how for analyzing molecular simulation outputs to derive information on thermophysical and structural properties. Both the force-field modeling and the analysis of simulation outputs are illustrated by various examples. Simulation studies on recently introduced HFO compounds as working fluids for different technical applications demonstrate the value of molecular simulations in providing predictions for poorly understood compounds and gaining a molecular-level understanding of their properties. This book will prove a valuable resource to researchers and students alike.
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Introduction -- Introduction to Statistical Mechanics -- Monte Carlo Simulations -- Molecular Dynamics Simulations -- Running Molecular Simulations -- Molecular Models (Force Fields) -- Thermophysical and Structural Properties from Molecular Simulation -- Applications of Molecular Simulations to Studies on Working Fluids -- Conclusion and Outlook -- A Force Field Parameters.

This book discusses the fundamentals of molecular simulation, starting with the basics of statistical mechanics and providing introductions to Monte Carlo and molecular dynamics simulation techniques. It also offers an overview of force-field models for molecular simulations and their parameterization, with a discussion of specific aspects. The book then summarizes the available know-how for analyzing molecular simulation outputs to derive information on thermophysical and structural properties. Both the force-field modeling and the analysis of simulation outputs are illustrated by various examples. Simulation studies on recently introduced HFO compounds as working fluids for different technical applications demonstrate the value of molecular simulations in providing predictions for poorly understood compounds and gaining a molecular-level understanding of their properties. This book will prove a valuable resource to researchers and students alike.

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